3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-methylphenyl)thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-(4-methylphenyl)thiophene

C29H22F6S2 — CID 22936130

IUPAC3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-methylphenyl)thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-(4-methylphenyl)thiophene
SMILESCc1ccc(-c2cc(C3=C(c4cc(-c5ccc(C)cc5)sc4C)C(F)(F)C(F)(F)C3(F)F)c(C)s2)cc1
InChIInChI=1S/C29H22F6S2/c1-15-5-9-19(10-6-15)23-13-21(17(3)36-23)25-26(28(32,33)29(34,35)27(25,30)31)22-14-24(37-18(22)4)20-11-7-16(2)8-12-20/h5-14H,1-4H3
InChIKeyNKTWEJBJNTXUIF-UHFFFAOYSA-N
MW548.62 g/mol
LogP10.21
Rot. Bonds4

About 3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-methylphenyl)thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-(4-methylphenyl)thiophene

3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-methylphenyl)thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-(4-methylphenyl)thiophene (PubChem CID 22936130) has the molecular formula C29H22F6S2 and a molecular weight of 548.62 g/mol. Its IUPAC name is 3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-methylphenyl)thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-(4-methylphenyl)thiophene.

Molecular Properties

Compound Name3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-methylphenyl)thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-(4-methylphenyl)thiophene
PubChem CID22936130
Molecular FormulaC29H22F6S2
Molecular Weight548.62 g/mol
Exact Mass548.11
IUPAC Name3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-methylphenyl)thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-(4-methylphenyl)thiophene
SMILESCc1ccc(-c2cc(C3=C(c4cc(-c5ccc(C)cc5)sc4C)C(F)(F)C(F)(F)C3(F)F)c(C)s2)cc1
InChIInChI=1S/C29H22F6S2/c1-15-5-9-19(10-6-15)23-13-21(17(3)36-23)25-26(28(32,33)29(34,35)27(25,30)31)22-14-24(37-18(22)4)20-11-7-16(2)8-12-20/h5-14H,1-4H3
InChIKeyNKTWEJBJNTXUIF-UHFFFAOYSA-N
XLogP10.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.62
LogP ≤ 510.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-methylphenyl)thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-(4-methylphenyl)thiophene?
The IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-methylphenyl)thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-(4-methylphenyl)thiophene (CID 22936130) is 3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-methylphenyl)thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-(4-methylphenyl)thiophene.
What is the SMILES notation for 3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-methylphenyl)thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-(4-methylphenyl)thiophene?
The canonical SMILES for 3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-methylphenyl)thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-(4-methylphenyl)thiophene is Cc1ccc(-c2cc(C3=C(c4cc(-c5ccc(C)cc5)sc4C)C(F)(F)C(F)(F)C3(F)F)c(C)s2)cc1.
What is the InChIKey of 3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-methylphenyl)thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-(4-methylphenyl)thiophene?
The InChIKey is NKTWEJBJNTXUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F6S2/c1-15-5-9-19(10-6-15)23-13-21(17(3)36-23)25-26(28(32,33)29(34,35)27(25,30)31)22-14-24(37-18(22)4)20-11-7-16(2)8-12-20/h5-14H,1-4H3.
What are the key properties of 3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-methylphenyl)thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-(4-methylphenyl)thiophene?
3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-methylphenyl)thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-(4-methylphenyl)thiophene has a molecular weight of 548.62 g/mol, XLogP of 10.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-methylphenyl)thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-(4-methylphenyl)thiophene is sourced from PubChem (CID 22936130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).